Crystallography Open Database

Information card for entry 4103170

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Structure parameters

Formula	C50 H79 N5 O9
Calculated formula	C50 H79 N5 O9
Title of publication	Crystallographic Characterization of 12-Helical Secondary Structure in β-Peptides Containing Side Chain Groups
Authors of publication	Soo Hyuk Choi; Ilia A. Guzei; Lara C. Spencer; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	13879 - 13885
a	10.446 ± 0.002 Å
b	19.955 ± 0.004 Å
c	12.161 ± 0.002 Å
α	90°
β	95.02 ± 0.003°
γ	90°
Cell volume	2525.2 ± 0.8 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4103170.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4103170.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103170.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103170.cif
26125	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103170 via cif-deposit CGI script.	4103170.cif